Summary

IMPPAT Phytochemical identifier: IMPHY015053

Phytochemical name: Quercetin 7-rutinoside

Synonymous chemical names:
quercetin-7-rutinoside

External chemical identifiers:
CID:44259247

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Chemical structure information

SMILES:
OC1[C@@H](OC([C@H]([C@@H]1O)O)CO[C@@H]1OC(C)[C@@H]([C@@H](C1O)O)O)Oc1cc(O)c2c(c1)oc(c(c2=O)O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C27H30O16/c1-8-17(31)20(34)23(37)26(40-8)39-7-15-18(32)21(35)24(38)27(43-15)41-10-5-13(30)16-14(6-10)42-25(22(36)19(16)33)9-2-3-11(28)12(29)4-9/h2-6,8,15,17-18,20-21,23-24,26-32,34-38H,7H2,1H3/t8?,15?,17-,18+,20-,21-,23?,24?,26+,27+/m0/s1

InChIKey:
IVTMALDHFAHOGL-ICNYXEQFSA-N

DeepSMILES:
OC[C@@H]OC[C@H][C@@H]6O))O))CO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))))OcccO)ccc6)occc6=O))O))cccccc6)O))O

Functional groups:
CO, CO[C@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCC(COC4CCCCO4)O3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCC(CCC4CCCCC4)C3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.963

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Chemical structure download